| SpectraBase Spectrum ID |
K8QGu9hMRDK |
| Name |
Ouabain |
| CAS Registry Number |
630-60-4 |
| Collision Energy |
40 eV |
| Copyright |
Copyright © 2012-2025 Herbert Oberacher. All Rights Reserved. |
| Exact Mass |
584.283276845 u |
| Formula |
C29H44O12 |
| InChI |
InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3 |
| InChIKey |
LPMXVESGRSUGHW-UHFFFAOYSA-N |
| Instrument Name |
QStar XL, AB Sciex |
| Ion Polarity |
P |
| Ionization Type |
ESI+ |
| Molecular Weight |
584.659 g/mol |
| Nominal Mass |
584 u |
| Precursor Ion |
[M+H]+ |
| Precursor m/z |
585.291 |
| SMILES |
OC12C3C(C4(CO)C(CC3)(O)CC(OC3OC(C(O)C(O)C3O)C)CC4O)C(CC2(C(CC1)C=1COC(=O)C1)C)O |
| Selected Ion Charge |
1 |
| Source of Spectrum |
Herbert Oberacher, Institute of Legal Medicine, Innsbruck/Austria |
| Spectrum Type |
ms2 |
| Synonyms |
3-[1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Technique |
Q-TOF |
| Wiley ID |
MSforID_+_877.7 |
